(2S,3R)-2-((S)-2-Aminopropanamido)-3-hydroxybutanoic acid

Introduction

CAS No. :	24032-50-6	MDL No. :	MFCD00025551
Formula :	C7H14N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BUQICHWNXBIBOG-LMVFSUKVSA-N
M.W :	190.20	Pubchem ID :	6427004
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	44.41
TPSA :	112.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	-3.87
Log Po/w (WLOGP) :	-1.72
Log Po/w (MLOGP) :	-1.45
Log Po/w (SILICOS-IT) :	-1.48
Consensus Log Po/w :	-1.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.75
Solubility :	10700.0 mg/ml ; 56.1 mol/l
Class :	Highly soluble
Log S (Ali) :	2.1
Solubility :	23900.0 mg/ml ; 126.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.76
Solubility :	1090.0 mg/ml ; 5.71 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine